1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol

C11H16S — CID 156818364

IUPAC1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol
SMILESC=C1CCC=C(C=CC)C1(C)S
InChIInChI=1S/C11H16S/c1-4-6-10-8-5-7-9(2)11(10,3)12/h4,6,8,12H,2,5,7H2,1,3H3
InChIKeyRQFGKXBOTURNNL-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.53
Rot. Bonds1

About 1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol

1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol (PubChem CID 156818364) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is 1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol.

Molecular Properties

Compound Name1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol
PubChem CID156818364
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol
SMILESC=C1CCC=C(C=CC)C1(C)S
InChIInChI=1S/C11H16S/c1-4-6-10-8-5-7-9(2)11(10,3)12/h4,6,8,12H,2,5,7H2,1,3H3
InChIKeyRQFGKXBOTURNNL-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
CID 5281522
6,10,10-trimethylbicyclo[7.2.0]undec-5-en-2-one
CID 4033896
(1R,2R,4E,9S)-2-hydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
CID 44593338
[(1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate
CID 5281514
3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 167200063
1-[(Z)-prop-1-enyl]cycloheptene
CID 135080303
(1S,4E)-5,9,9-trimethyl-2-methylidenebicyclo[6.2.0]dec-4-ene
CID 16758050
[(1S,4Z,9S)-11,11-dimethyl-8-methylidene-4-bicyclo[7.2.0]undec-4-enyl]methanol
CID 91753476
[(1R,5Z,9R)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]methanol
CID 91747230
(E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one
CID 22361769
4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-10-ol
CID 162863170
1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one
CID 67626798

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol?
The IUPAC name of 1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol (CID 156818364) is 1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol.
What is the SMILES notation for 1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol?
The canonical SMILES for 1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol is C=C1CCC=C(C=CC)C1(C)S.
What is the InChIKey of 1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol?
The InChIKey is RQFGKXBOTURNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-4-6-10-8-5-7-9(2)11(10,3)12/h4,6,8,12H,2,5,7H2,1,3H3.
What are the key properties of 1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol?
1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol has a molecular weight of 180.32 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-methylidene-2-prop-1-enylcyclohex-2-ene-1-thiol is sourced from PubChem (CID 156818364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).